CID 5811

3,5-dichlorobenzoic acid

Structural Information

Molecular Formula
C7H4Cl2O2
SMILES
C1=C(C=C(C=C1Cl)Cl)C(=O)O
InChI
InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
CXKCZFDUOYMOOP-UHFFFAOYSA-N
Compound name
3,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

2589
Patents

189.95883 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.96611 129.9
[M+Na]+ 212.94805 140.8
[M-H]- 188.95155 132.4
[M+NH4]+ 207.99265 150.5
[M+K]+ 228.92199 135.9
[M+H-H2O]+ 172.95609 127.1
[M+HCOO]- 234.95703 143.8
[M+CH3COO]- 248.97268 177.7
[M+Na-2H]- 210.93350 135.1
[M]+ 189.95828 132.6
[M]- 189.95938 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe